N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide

C27H30N7O3S+ — CID 123638547

IUPACN-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide
SMILESCOc1cc2[nH]c3nc[nH+]c(N4CCN(C(=S)Nc5ccc(NC(=O)C6CC6)cc5)CC4)c3c2cc1OC
InChIInChI=1S/C27H29N7O3S/c1-36-21-13-19-20(14-22(21)37-2)32-24-23(19)25(29-15-28-24)33-9-11-34(12-10-33)27(38)31-18-7-5-17(6-8-18)30-26(35)16-3-4-16/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,30,35)(H,31,38)(H,28,29,32)/p+1
InChIKeyGTBBGSBZPDJILP-UHFFFAOYSA-O
MW532.65 g/mol
LogP3.41
Rot. Bonds6

About N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide

N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 123638547) has the molecular formula C27H30N7O3S+ and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide
PubChem CID123638547
Molecular FormulaC27H30N7O3S+
Molecular Weight532.65 g/mol
Exact Mass532.21
IUPAC NameN-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide
SMILESCOc1cc2[nH]c3nc[nH+]c(N4CCN(C(=S)Nc5ccc(NC(=O)C6CC6)cc5)CC4)c3c2cc1OC
InChIInChI=1S/C27H29N7O3S/c1-36-21-13-19-20(14-22(21)37-2)32-24-23(19)25(29-15-28-24)33-9-11-34(12-10-33)27(38)31-18-7-5-17(6-8-18)30-26(35)16-3-4-16/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,30,35)(H,31,38)(H,28,29,32)/p+1
InChIKeyGTBBGSBZPDJILP-UHFFFAOYSA-O
XLogP3.41
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide
CID 123573855
N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide
CID 123329154
N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide
CID 123233275
4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide
CID 123291833
4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide
CID 123699321
N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide
CID 89210539
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 11353953
N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide
CID 24899825
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane
CID 158881281
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride
CID 24899068
N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide
CID 59020526
N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
CID 173486585

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide (CID 123638547) is N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide is COc1cc2[nH]c3nc[nH+]c(N4CCN(C(=S)Nc5ccc(NC(=O)C6CC6)cc5)CC4)c3c2cc1OC.
What is the InChIKey of N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is GTBBGSBZPDJILP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29N7O3S/c1-36-21-13-19-20(14-22(21)37-2)32-24-23(19)25(29-15-28-24)33-9-11-34(12-10-33)27(38)31-18-7-5-17(6-8-18)30-26(35)16-3-4-16/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,30,35)(H,31,38)(H,28,29,32)/p+1.
What are the key properties of N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide?
N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 532.65 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 123638547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).